1-(3,5-bis(3,5-dimethylphenyl)pyridin-4-yl)piperidin-4-amine

ID: ALA4868777

PubChem CID: 164619752

Max Phase: Preclinical

Molecular Formula: C26H31N3

Molecular Weight: 385.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(-c2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1

Standard InChI:  InChI=1S/C26H31N3/c1-17-9-18(2)12-21(11-17)24-15-28-16-25(22-13-19(3)10-20(4)14-22)26(24)29-7-5-23(27)6-8-29/h9-16,23H,5-8,27H2,1-4H3

Standard InChI Key:  BMJNCZVLDGKCIN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.5135   -5.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020   -4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9233   -5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -4.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3923   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -3.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5058   -2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892   -3.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7994   -1.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062   -2.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3381   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -2.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868777

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.56

Molecular Weight (Monoisotopic): 385.2518

AlogP: 5.58

#Rotatable Bonds: 3

Polar Surface Area: 42.15

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 5.42

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -0.45

References

1. Ishida A, Okabe Y, Matsushita T, Sekiguchi T, Nishio T, Komagata T, Iwaki M, Miyata H, Katagi J, Naganawa A, Maruyama T, Imagawa A..  (2021)  Design, synthesis, and biological evaluation of novel somatostatin receptor subtype-2 agonists: Optimization for potency and risk mitigation of hERG and phospholipidosis.,  49  [PMID:34626901] [10.1016/j.bmc.2021.116424]

Source

Source(1):

• Scientific Literature